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112-61-8 molecular structure
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methyl octadecanoate

ChemBase ID: 102318
Molecular Formular: C19H38O2
Molecular Mass: 298.50382
Monoisotopic Mass: 298.28718046
SMILES and InChIs

SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC
Canonical SMILES:
CCCCCCCCCCCCCCCCCC(=O)OC
InChI:
InChI=1S/C19H38O2/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19(20)21-2/h3-18H2,1-2H3
InChIKey:
HPEUJPJOZXNMSJ-UHFFFAOYSA-N

Cite this record

CBID:102318 http://www.chembase.cn/molecule-102318.html

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NAMES AND DATABASE IDS

NAMES AND DATABASE IDS

Names Database IDs
IUPAC name
methyl octadecanoate
IUPAC Traditional name
methyl stearate
Synonyms
Methyl stearate
Methyl octadecanoate
STEARIC ACID METHYL ESTER
Methyl n-octadecanoate
Stearic acid methyl ester
Methyl stearate
METHYL OCTADECANOATE
十八酸甲酯
硬脂酸甲酯
CAS Number
112-61-8
EC Number
203-990-4
MDL Number
MFCD00009005
Beilstein Number
1786213
Merck Index
148804
PubChem SID
162088281
24888450
24902019
24899648
PubChem CID
8201
Flavis Number
9.651

CALCULATED PROPERTIES

CALCULATED PROPERTIES

JChem
H Acceptors H Donor
LogD (pH = 5.5) 7.291614  LogD (pH = 7.4) 7.291614 
Log P 7.291614  Molar Refractivity 91.0547 cm3
Polarizability 36.50831 Å3 Polar Surface Area 26.3 Å2
Rotatable Bonds 17  Lipinski's Rule of Five false 

PROPERTIES

PROPERTIES

Physical Property Safety Information Product Information Bioassay(PubChem)
Melting Point
37-41 °C(lit.) expand Show data source
38-42°C expand Show data source
40-42°C expand Show data source
Boiling Point
180-182/4mm expand Show data source
181-182 °C/4 mmHg(lit.) expand Show data source
181-182°C expand Show data source
Flash Point
>110°C(230°F) expand Show data source
110 °C expand Show data source
230 °F expand Show data source
Organoleptic
oily expand Show data source
Storage Condition
0°C expand Show data source
RTECS
WI4460000 expand Show data source
European Hazard Symbols
Irritant Irritant (Xi) expand Show data source
MSDS Link
Download expand Show data source
Download expand Show data source
Download expand Show data source
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German water hazard class
3 expand Show data source
Risk Statements
41 expand Show data source
Safety Statements
26-39 expand Show data source
TSCA Listed
expand Show data source
GHS Pictograms
GHS05 expand Show data source
GHS Signal Word
Danger expand Show data source
GHS Hazard statements
H318 expand Show data source
GHS Precautionary statements
P280-P305 + P351 + P338 expand Show data source
Personal Protective Equipment
dust mask type N95 (US), Eyeshields, Gloves expand Show data source
Storage Temperature
-20°C expand Show data source
2-8°C expand Show data source
Purity
~99% expand Show data source
~99% (GC) expand Show data source
≥96% expand Show data source
≥99.0% (GC) expand Show data source
≥99.5% (GC) expand Show data source
97% expand Show data source
99% expand Show data source
99.9% expand Show data source
Grade
analytical standard expand Show data source
certified reference material expand Show data source
TraceCERT® expand Show data source
Certificate of Analysis
Download expand Show data source
Download expand Show data source
Shelf Life
(limited shelf life, expiry date on the label) expand Show data source
Linear Formula
CH3(CH2)16CO2CH3 expand Show data source

DETAILS

DETAILS

MP Biomedicals MP Biomedicals Sigma Aldrich Sigma Aldrich
MP Biomedicals - 05214474 external link
MP Biomedicals Rare Chemical collection
MP Biomedicals - 02101120 external link
Purity: ~99%
Sigma Aldrich - S5376 external link
包装
1, 5, 10, 50 g in poly bottle
Sigma Aldrich - W504807 external link
Packaging
1 kg in poly bottle
5 kg in steel drum
1 sample in glass bottle
10 kg in poly drum
Sigma Aldrich - M80709 external link
Packaging
100 g in glass bottle
Sigma Aldrich - 75533 external link
General description
Certified content by quantitative NMR incl. uncertainty and expiry are given in the certificate.Download your certificate at: http://www.sigma-aldrich.com.
Legal Information
TraceCERT is a registered trademark of Sigma-Aldrich Co. LLC

REFERENCES

REFERENCES

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PATENTS

PATENTS

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INTERNET

INTERNET

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